Influences of the protonic state of an imidazole-phenanthroline ligand on the luminescence properties of copper(i) complexes: experimental and theoretical researchElectronic supplementary information (ESI) available: Calculated Mulliken and NBO charges, the frontier orbital of 2aand 2b, 1H NMR spectra of 1a, 1b, 2aand 2b. CCDC 1057666–1057668. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5nj02100f

Two ionic (1aand 1b) and two neutral (2aand 2b) Cu(i) complexes containing an un-deprotonated or a deprotonated nitrogen ligand {2-(4-methyl phenyl) imidazole[4,5-f]-1,10-phenanthroline, MHPIP} and different phosphine ligands (bis[2-(diphenylphosphino) phenyl]ether and PPh3) have been synthesized and characterized by elemental analysis, 1H NMR spectroscopy and X-ray crystallography (1b, 2aand 2b). The complexes adopt a distorted tetrahedral geometry constructed by MHPIP (or MPIP−) and phosphine ligands. The emission spectra show that the ionic complexes exhibit almost ignorable luminescence. However, the deprotonation of the nitrogen ligand makes the neutral complexes exhibit orange or yellow emission both in solution and solid-powder states. Considering the different luminous characters of the neutral complexes, density functional theory (DFT) calculations have been performed at the B3LYP/6-31G** level to provide information about the impact of phosphine ligands on the frontier orbital. [ABSTRACT FROM AUTHOR]

Copyright of New Journal of Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)